CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7396_p0_t0 (3293)

Formula C₁₈H₂₀N₄O₆

MW 388.38

InChIKey KFMQXGKSRXQOOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.24

logP 4.4511

PSA 154.88

MR 103.397

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.61862

PM7_Total_Energy_ev -4991.22255

PM7_Electronic_Energy_ev -38258.65897

PM7_Dipole_Debye 6.58878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.268

PM7_LUMO_Energy_ev -1.7

PM7_COSMO_Area_square_ang 393.93

PM7_COSMO_Volue_cubic_ang 449.6

PM7_Electron_Affinity_ev 1.7

PM7_Ionization_Energy_ev 9.268

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -5.484

PM7_Electronigativity_ev 5.484

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.9738710359408036

OPENEYE_Name methyl (2~{S})-2-amino-5-(4-nitro-~{N}-(4-nitrophenyl)anilino)pentanoate

SMILES c1cc(ccc1N(c2ccc(cc2)[N+](=O)[O-])CCCC(C(=O)OC)N)[N+](=O)[O-]

Canonical_SMILES COC(=O)[C@H](CCCN(c1ccc(cc1)[N](=O)O)c1ccc(cc1)[N](=O)O)N

InChI 1/C18H20N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3

InChI_3D 1S/C18H22N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3,(H,24,25)(H,26,27)/t17-/m0/s1

AuxInfo 1/0/N:14,15,16,1,2,3,4,5,6,7,8,17,9,10,11,12,18,13,19,20,21,22,25,23,26,24,27,28/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(21,22)(24,25,26,27)/CRV:21.5,22.5/rA:48cCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;s13s16;s18;s9s10s17;s11;s12;s21;s22;d13;d21;d22;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7306,-1.7475,0;-.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6012,-2.2501,0;-1.7337,-3.7526,0;;-.866,-2.25,0;0,2.0104,0;-2.6071,-3.2552,0;4.3301,-4.25,0;5.1962,-2.75,0;1.7321,-2.75,0;2.5981,-3.25,0;.866,-2.25,0;3.4641,-3.75,0;2.9641,-4.616,0;0,-1.75,0;0,3.0104,0;-3.4731,-3.7552,0;-.866,3.5104,0;-4.3391,-3.2552,0;4.3301,-5.25,0;.866,3.5104,0;-3.4731,-4.7552,0;5.1962,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7299,-1.2475,0;-.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,-1.9988,0;-1.7322,-4.2526,0;5.6962,-2.75,0;4.6962,-2.75,0;5.1962,-2.25,0;1.9821,-2.317,0;1.4821,-3.183,0;2.8481,-2.817,0;2.3481,-3.683,0;1.116,-1.817,0;.616,-2.683,0;3.7141,-3.317,0;3.2141,-5.049,0;2.4641,-4.616,0;

Duplicates ChEBI7396_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7396_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7396_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7396_p0_t0.sdf

Formula	C₁₈H₂₀N₄O₆
MW	388.38
InChIKey	KFMQXGKSRXQOOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.24
logP	4.4511
PSA	154.88
MR	103.397
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.61862
PM7_Total_Energy_ev	-4991.22255
PM7_Electronic_Energy_ev	-38258.65897
PM7_Dipole_Debye	6.58878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.268
PM7_LUMO_Energy_ev	-1.7
PM7_COSMO_Area_square_ang	393.93
PM7_COSMO_Volue_cubic_ang	449.6
PM7_Electron_Affinity_ev	1.7
PM7_Ionization_Energy_ev	9.268
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-5.484
PM7_Electronigativity_ev	5.484
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.9738710359408036
OPENEYE_Name	methyl (2~{S})-2-amino-5-(4-nitro-~{N}-(4-nitrophenyl)anilino)pentanoate
SMILES	c1cc(ccc1N(c2ccc(cc2)[N+](=O)[O-])CCCC(C(=O)OC)N)[N+](=O)[O-]
Canonical_SMILES	COC(=O)[C@H](CCCN(c1ccc(cc1)[N](=O)O)c1ccc(cc1)[N](=O)O)N
InChI	1/C18H20N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3
InChI_3D	1S/C18H22N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3,(H,24,25)(H,26,27)/t17-/m0/s1
AuxInfo	1/0/N:14,15,16,1,2,3,4,5,6,7,8,17,9,10,11,12,18,13,19,20,21,22,25,23,26,24,27,28/E:(4,5,6,7)(8,9,10,11)(13,14)(15,16)(21,22)(24,25,26,27)/CRV:21.5,22.5/rA:48cCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s15;s15;s13s16;s18;s9s10s17;s11;s12;s21;s22;d13;d21;d22;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7306,-1.7475,0;-.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6012,-2.2501,0;-1.7337,-3.7526,0;;-.866,-2.25,0;0,2.0104,0;-2.6071,-3.2552,0;4.3301,-4.25,0;5.1962,-2.75,0;1.7321,-2.75,0;2.5981,-3.25,0;.866,-2.25,0;3.4641,-3.75,0;2.9641,-4.616,0;0,-1.75,0;0,3.0104,0;-3.4731,-3.7552,0;-.866,3.5104,0;-4.3391,-3.2552,0;4.3301,-5.25,0;.866,3.5104,0;-3.4731,-4.7552,0;5.1962,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7299,-1.2475,0;-.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0334,-1.9988,0;-1.7322,-4.2526,0;5.6962,-2.75,0;4.6962,-2.75,0;5.1962,-2.25,0;1.9821,-2.317,0;1.4821,-3.183,0;2.8481,-2.817,0;2.3481,-3.683,0;1.116,-1.817,0;.616,-2.683,0;3.7141,-3.317,0;3.2141,-5.049,0;2.4641,-4.616,0;
Duplicates	ChEBI7396_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7396_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7396_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7396_p0_t0.sdf